MLQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | C3 | sing | 1.76Å | 1.78Å | |
| N | C4 | sing | 1.40Å | 1.43Å | |
| CL1 | C19 | sing | 1.74Å | 1.73Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C7 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.40Å | Aromatic |
| C17 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| N1 | C8 | doub | 1.29Å | 1.29Å | Aromatic |
| S2 | C8 | sing | 1.76Å | 1.75Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.75Å | |
| S1 | C9 | sing | 1.81Å | 1.84Å | |
| C11 | C9 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | O1 | doub | 1.21Å | 1.30Å | |
| C10 | O2 | sing | 1.34Å | 1.22Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | N | 106.8° | 106.4° |
| O | S | O3 | 119.6° | 123.1° |
| O | S | C3 | 107.7° | 106.4° |
| N | S | O3 | 107.0° | 106.4° |
| N | S | C3 | 107.6° | 107.2° |
| S | N | C4 | 125.2° | 120.0° |
| S | N | H7 | 105.4° | 120.0° |
| O3 | S | C3 | 107.7° | 106.4° |
| S | C3 | C19 | 123.3° | 120.0° |
| S | C3 | C2 | 117.6° | 120.0° |
| N | C4 | C5 | 119.6° | 120.1° |
| N | C4 | C18 | 120.2° | 120.1° |
| C4 | N | H7 | 105.4° | 120.0° |
| CL1 | C19 | C3 | 121.3° | 120.0° |
| CL1 | C19 | C20 | 117.8° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.5° |
| C5 | C4 | C18 | 120.1° | 119.8° |
| C4 | C5 | H3 | 119.7° | 119.7° |
| C5 | C6 | C7 | 119.7° | 120.6° |
| C6 | C5 | H3 | 119.7° | 119.8° |
| C5 | C6 | H4 | 120.1° | 119.8° |
| C19 | C3 | C2 | 119.1° | 120.0° |
| C3 | C19 | C20 | 120.9° | 120.0° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C4 | C18 | C17 | 118.4° | 120.2° |
| C4 | C18 | H8 | 120.8° | 119.9° |
| C19 | C20 | C | 118.5° | 120.0° |
| C19 | C20 | H5 | 120.7° | 120.0° |
| C2 | C1 | C | 119.3° | 120.0° |
| C1 | C2 | H1 | 119.8° | 119.9° |
| C2 | C1 | H6 | 120.3° | 120.0° |
| C20 | C | C1 | 121.8° | 120.0° |
| C20 | C | CL | 119.0° | 120.0° |
| C | C20 | H5 | 120.7° | 120.1° |
| C6 | C7 | C17 | 119.2° | 118.5° |
| C6 | C7 | N1 | 125.7° | 128.7° |
| C7 | C6 | H4 | 120.2° | 119.7° |
| C18 | C17 | C7 | 121.9° | 120.5° |
| C18 | C17 | S2 | 128.4° | 131.1° |
| C17 | C18 | H8 | 120.8° | 119.9° |
| C1 | C | CL | 119.2° | 120.0° |
| C | C1 | H6 | 120.3° | 120.0° |
| C17 | C7 | N1 | 115.1° | 112.8° |
| C7 | C17 | S2 | 109.7° | 108.4° |
| C7 | N1 | C8 | 109.9° | 117.8° |
| C17 | S2 | C8 | 88.5° | 90.5° |
| N1 | C8 | S2 | 116.8° | 110.4° |
| N1 | C8 | S1 | 124.5° | 124.8° |
| S2 | C8 | S1 | 118.7° | 124.8° |
| C8 | S1 | C9 | 106.2° | 100.0° |
| S1 | C9 | C11 | 111.3° | 109.5° |
| S1 | C9 | C10 | 112.2° | 109.5° |
| S1 | C9 | H9 | 104.8° | 109.5° |
| C9 | C11 | C12 | 113.6° | 109.4° |
| C11 | C9 | C10 | 112.3° | 109.5° |
| C11 | C9 | H9 | 107.8° | 109.5° |
| C9 | C11 | H10 | 108.4° | 109.5° |
| C9 | C11 | H11 | 108.4° | 109.5° |
| C11 | C12 | C13 | 114.0° | 109.4° |
| C12 | C11 | H10 | 108.4° | 109.4° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C11 | C12 | H12 | 108.3° | 109.4° |
| C11 | C12 | H13 | 108.3° | 109.5° |
| C9 | C10 | O1 | 113.6° | 120.0° |
| C9 | C10 | O2 | 122.2° | 120.0° |
| C10 | C9 | H9 | 107.9° | 109.4° |
| C12 | C13 | C14 | 114.0° | 109.5° |
| C13 | C12 | H12 | 108.3° | 109.5° |
| C13 | C12 | H13 | 108.3° | 109.5° |
| C12 | C13 | H14 | 108.3° | 109.5° |
| C12 | C13 | H15 | 108.3° | 109.5° |
| O1 | C10 | O2 | 124.3° | 120.0° |
| C10 | O2 | H2 | 109.5° | 117.0° |
| C13 | C14 | C15 | 114.3° | 109.5° |
| C14 | C13 | H14 | 108.3° | 109.5° |
| C14 | C13 | H15 | 108.3° | 109.4° |
| C13 | C14 | H16 | 108.3° | 109.5° |
| C13 | C14 | H17 | 108.2° | 109.5° |
| C14 | C15 | C16 | 113.2° | 109.5° |
| C15 | C14 | H16 | 108.3° | 109.5° |
| C15 | C14 | H17 | 108.3° | 109.4° |
| C14 | C15 | H18 | 108.5° | 109.5° |
| C14 | C15 | H19 | 108.5° | 109.5° |
| C16 | C15 | H18 | 108.5° | 109.5° |
| C16 | C15 | H19 | 108.5° | 109.5° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C15 | C16 | H22 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H18 | C15 | H19 | 109.5° | 109.4° |
| H20 | C16 | H21 | 109.5° | 109.4° |
| H20 | C16 | H22 | 109.4° | 109.4° |
| H21 | C16 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | N | O3 | 129.2° | 132.9° |
| O | S | N | C3 | 115.3° | 113.5° |
| O | S | O3 | C3 | 123.2° | 122.9° |
| O | S | N | C4 | 175.6° | 174.9° |
| O | S | C3 | C19 | 66.4° | 49.4° |
| O | S | C3 | C2 | 109.9° | 130.6° |
| O | S | N | H7 | 53.5° | 5.1° |
| N | S | O3 | C3 | 115.4° | 114.1° |
| S | N | C4 | H7 | 122.1° | 180.0° |
| S | N | C4 | C5 | 173.1° | 46.2° |
| N | S | C3 | C19 | 48.3° | 64.1° |
| N | S | C3 | C2 | 135.4° | 115.9° |
| S | N | C4 | C18 | 3.3° | 133.7° |
| O3 | S | N | C4 | 46.4° | 52.2° |
| O3 | S | C3 | C19 | 163.3° | 177.7° |
| O3 | S | C3 | C2 | 20.4° | 2.3° |
| O3 | S | N | H7 | 75.7° | 127.8° |
| C3 | S | N | C4 | 69.1° | 61.3° |
| S | C3 | C19 | CL1 | 4.8° | 0.0° |
| S | C3 | C19 | C2 | 176.2° | 180.0° |
| S | C3 | C19 | C20 | 174.9° | 180.0° |
| S | C3 | C2 | C1 | 175.1° | 180.0° |
| S | C3 | C2 | H1 | 4.9° | 0.3° |
| C3 | S | N | H7 | 168.8° | 118.7° |
| N | C4 | C5 | C18 | 176.4° | 180.0° |
| N | C4 | C5 | C6 | 175.4° | 180.0° |
| N | C4 | C18 | C17 | 174.9° | 180.0° |
| N | C4 | C5 | H3 | 4.6° | 0.0° |
| N | C4 | C18 | H8 | 5.1° | 0.1° |
| CL1 | C19 | C3 | C20 | 179.7° | 180.0° |
| CL1 | C19 | C3 | C2 | 179.0° | 180.0° |
| CL1 | C19 | C20 | C | 179.7° | 179.8° |
| CL1 | C19 | C20 | H5 | 0.3° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C18 | C17 | 1.5° | 0.1° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C5 | C4 | N | H7 | 51.0° | 133.7° |
| C5 | C4 | C18 | H8 | 178.5° | 180.0° |
| C6 | C5 | C4 | C18 | 1.0° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C17 | 0.4° | 0.1° |
| C5 | C6 | C7 | N1 | 179.5° | 180.0° |
| C19 | C3 | C2 | C1 | 1.3° | 0.0° |
| C3 | C19 | C20 | C | 0.0° | 0.2° |
| C19 | C3 | C2 | H1 | 178.7° | 179.7° |
| C3 | C19 | C20 | H5 | 180.0° | 180.0° |
| C2 | C3 | C19 | C20 | 1.3° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | C | 0.1° | 0.3° |
| C3 | C2 | C1 | H6 | 179.9° | 179.7° |
| C4 | C18 | C17 | H8 | 180.0° | 179.9° |
| C4 | C18 | C17 | C7 | 1.0° | 0.1° |
| C4 | C18 | C17 | S2 | 178.9° | 180.0° |
| C18 | C4 | C5 | H3 | 179.0° | 180.0° |
| C18 | C4 | N | H7 | 125.4° | 46.3° |
| C19 | C20 | C | H5 | 180.0° | 179.8° |
| C19 | C20 | C | C1 | 1.3° | 0.4° |
| C19 | C20 | C | CL | 176.8° | 180.0° |
| C2 | C1 | C | C20 | 1.3° | 0.5° |
| C2 | C1 | C | H6 | 180.0° | 180.0° |
| C2 | C1 | C | CL | 176.9° | 180.0° |
| C20 | C | C1 | CL | 178.1° | 179.5° |
| C20 | C | C1 | H6 | 178.7° | 179.5° |
| C6 | C7 | C17 | C18 | 0.1° | 0.0° |
| C6 | C7 | C17 | N1 | 179.9° | 180.0° |
| C6 | C7 | C17 | S2 | 179.9° | 180.0° |
| C6 | C7 | N1 | C8 | 179.8° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C18 | C17 | C7 | S2 | 179.9° | 180.0° |
| C18 | C17 | C7 | N1 | 180.0° | 180.0° |
| C18 | C17 | S2 | C8 | 179.9° | 180.0° |
| C | C1 | C2 | H1 | 179.9° | 179.9° |
| C1 | C | C20 | H5 | 178.7° | 179.8° |
| CL | C | C20 | H5 | 3.2° | 0.2° |
| CL | C | C1 | H6 | 3.1° | 0.0° |
| C17 | C7 | N1 | C8 | 0.1° | 0.0° |
| C7 | C17 | S2 | C8 | 0.0° | 0.0° |
| C17 | C7 | C6 | H4 | 179.6° | 180.0° |
| C7 | C17 | C18 | H8 | 179.0° | 180.0° |
| N1 | C7 | C17 | S2 | 0.0° | 0.0° |
| C7 | N1 | C8 | S2 | 0.1° | 0.0° |
| C7 | N1 | C8 | S1 | 178.9° | 180.0° |
| N1 | C7 | C6 | H4 | 0.5° | 0.0° |
| C17 | S2 | C8 | N1 | 0.0° | 0.0° |
| C17 | S2 | C8 | S1 | 179.0° | 180.0° |
| S2 | C17 | C18 | H8 | 1.1° | 0.1° |
| N1 | C8 | S2 | S1 | 179.0° | 180.0° |
| N1 | C8 | S1 | C9 | 99.2° | 0.0° |
| S2 | C8 | S1 | C9 | 81.8° | 180.0° |
| C8 | S1 | C9 | C11 | 0.8° | 175.0° |
| C8 | S1 | C9 | C10 | 127.7° | 65.0° |
| C8 | S1 | C9 | H9 | 115.4° | 55.0° |
| S1 | C9 | C11 | C10 | 126.8° | 120.0° |
| S1 | C9 | C11 | H9 | 114.4° | 120.0° |
| S1 | C9 | C11 | C12 | 162.6° | 65.0° |
| S1 | C9 | C10 | H9 | 115.0° | 120.0° |
| S1 | C9 | C10 | O1 | 131.6° | 110.0° |
| S1 | C9 | C10 | O2 | 48.8° | 70.0° |
| S1 | C9 | C11 | H10 | 76.8° | 175.0° |
| S1 | C9 | C11 | H11 | 42.0° | 55.0° |
| C9 | C11 | C12 | H10 | 120.6° | 119.9° |
| C9 | C11 | C12 | H11 | 120.6° | 120.0° |
| C11 | C9 | C10 | H9 | 118.7° | 120.0° |
| C9 | C11 | C12 | C13 | 46.6° | 180.0° |
| C11 | C9 | C10 | O1 | 5.3° | 130.0° |
| C11 | C9 | C10 | O2 | 175.1° | 50.0° |
| C9 | C11 | H10 | H11 | 118.1° | 120.0° |
| C9 | C11 | C12 | H12 | 74.1° | 60.1° |
| C9 | C11 | C12 | H13 | 167.3° | 60.0° |
| C12 | C11 | C9 | C10 | 70.6° | 175.0° |
| C11 | C12 | C13 | H12 | 120.7° | 119.9° |
| C11 | C12 | C13 | H13 | 120.7° | 120.0° |
| C11 | C12 | C13 | C14 | 150.3° | 179.9° |
| C12 | C11 | C9 | H9 | 48.2° | 55.0° |
| C12 | C11 | H10 | H11 | 118.1° | 120.0° |
| C11 | C12 | H12 | H13 | 117.9° | 120.0° |
| C11 | C12 | C13 | H14 | 29.6° | 60.0° |
| C11 | C12 | C13 | H15 | 89.1° | 60.0° |
| C9 | C10 | O1 | O2 | 179.6° | 180.0° |
| C9 | C10 | O2 | H2 | 179.5° | 179.9° |
| C10 | C9 | C11 | H10 | 50.1° | 55.1° |
| C10 | C9 | C11 | H11 | 168.8° | 65.0° |
| C12 | C13 | C14 | H14 | 120.7° | 120.0° |
| C12 | C13 | C14 | H15 | 120.7° | 120.0° |
| C12 | C13 | C14 | C15 | 91.1° | 180.0° |
| C13 | C12 | C11 | H10 | 167.2° | 60.1° |
| C13 | C12 | C11 | H11 | 74.0° | 60.0° |
| C13 | C12 | H12 | H13 | 118.0° | 120.0° |
| C12 | C13 | H14 | H15 | 117.9° | 120.0° |
| C12 | C13 | C14 | H16 | 29.6° | 60.0° |
| C12 | C13 | C14 | H17 | 148.2° | 60.0° |
| O1 | C10 | O2 | H2 | 0.0° | 0.1° |
| O1 | C10 | C9 | H9 | 113.4° | 9.9° |
| O2 | C10 | C9 | H9 | 66.2° | 170.0° |
| C13 | C14 | C15 | H16 | 120.7° | 120.1° |
| C13 | C14 | C15 | H17 | 120.7° | 120.0° |
| C13 | C14 | C15 | C16 | 160.3° | 180.0° |
| C14 | C13 | C12 | H12 | 89.1° | 60.0° |
| C14 | C13 | C12 | H13 | 29.6° | 60.0° |
| C14 | C13 | H14 | H15 | 117.9° | 120.0° |
| C13 | C14 | H16 | H17 | 117.8° | 120.0° |
| C13 | C14 | C15 | H18 | 39.7° | 59.9° |
| C13 | C14 | C15 | H19 | 79.1° | 60.0° |
| C14 | C15 | C16 | H18 | 120.6° | 120.0° |
| C14 | C15 | C16 | H19 | 120.5° | 120.0° |
| C15 | C14 | C13 | H14 | 148.2° | 60.0° |
| C15 | C14 | C13 | H15 | 29.6° | 60.0° |
| C15 | C14 | H16 | H17 | 117.8° | 119.9° |
| C14 | C15 | H18 | H19 | 118.3° | 119.9° |
| C14 | C15 | C16 | H20 | 180.0° | 60.0° |
| C14 | C15 | C16 | H21 | 60.0° | 60.0° |
| C14 | C15 | C16 | H22 | 60.0° | 180.0° |
| C16 | C15 | C14 | H16 | 79.0° | 60.0° |
| C16 | C15 | C14 | H17 | 39.6° | 60.0° |
| C16 | C15 | H18 | H19 | 118.3° | 120.0° |
| C15 | C16 | H20 | H21 | 120.0° | 120.0° |
| C15 | C16 | H20 | H22 | 120.0° | 120.0° |
| C15 | C16 | H21 | H22 | 120.0° | 120.0° |
| H1 | C2 | C1 | H6 | 0.1° | 0.0° |
| H3 | C5 | C6 | H4 | 0.0° | 0.1° |
| H9 | C9 | C11 | H10 | 168.9° | 64.9° |
| H9 | C9 | C11 | H11 | 72.4° | 175.0° |
| H10 | C11 | C12 | H12 | 46.6° | 180.0° |
| H10 | C11 | C12 | H13 | 72.1° | 59.9° |
| H11 | C11 | C12 | H12 | 165.3° | 60.0° |
| H11 | C11 | C12 | H13 | 46.7° | 180.0° |
| H12 | C12 | C13 | H14 | 150.3° | 179.9° |
| H12 | C12 | C13 | H15 | 31.6° | 59.9° |
| H13 | C12 | C13 | H14 | 91.0° | 60.0° |
| H13 | C12 | C13 | H15 | 150.3° | 180.0° |
| H14 | C13 | C14 | H16 | 91.1° | 180.0° |
| H14 | C13 | C14 | H17 | 27.5° | 60.0° |
| H15 | C13 | C14 | H16 | 150.3° | 60.0° |
| H15 | C13 | C14 | H17 | 91.1° | 180.0° |
| H16 | C14 | C15 | H18 | 160.5° | 180.0° |
| H16 | C14 | C15 | H19 | 41.6° | 60.1° |
| H17 | C14 | C15 | H18 | 80.9° | 60.0° |
| H17 | C14 | C15 | H19 | 160.2° | 180.0° |
| H18 | C15 | C16 | H20 | 59.4° | 180.0° |
| H18 | C15 | C16 | H21 | 179.4° | 60.0° |
| H18 | C15 | C16 | H22 | 60.6° | 60.0° |
| H19 | C15 | C16 | H20 | 59.5° | 60.0° |
| H19 | C15 | C16 | H21 | 60.5° | 180.0° |
| H19 | C15 | C16 | H22 | 179.5° | 59.9° |
| H20 | C16 | H21 | H22 | 119.9° | 120.0° |
